2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 716075
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C13H19N5OS2/c1-4-9-10(21-8(3)15-9)6-14-12(19)7-20-13-16-11(5-2)17-18-13/h4-7H2,1-3H3,(H,14,19)(H,16,17,18)
• InChIKey: WSGBMJNBBHPFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3067772
• LogD (pH = 7.4): 2.2528088
• Log P: 2.3089225
• 摩尔折射率: 86.6183 cm^3
• 极化性: 32.455894 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7